8-chloro-5-(2-fluoroethyl)-1-[4-[(5-fluoro-2-pyridinyl)oxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C23H24ClF2N5O — CID 46236147

IUPAC8-chloro-5-(2-fluoroethyl)-1-[4-[(5-fluoro-2-pyridinyl)oxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESFCCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccc(F)cn3)CC2)C1
InChIInChI=1S/C23H24ClF2N5O/c24-17-3-7-20-16(11-17)13-30(10-9-25)14-21-28-29-23(31(20)21)15-1-5-19(6-2-15)32-22-8-4-18(26)12-27-22/h3-4,7-8,11-12,15,19H,1-2,5-6,9-10,13-14H2
InChIKeyBAFAWQAUAHNVCR-UHFFFAOYSA-N
MW459.93 g/mol
LogP4.85
Rot. Bonds5

About 8-chloro-5-(2-fluoroethyl)-1-[4-[(5-fluoro-2-pyridinyl)oxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-5-(2-fluoroethyl)-1-[4-[(5-fluoro-2-pyridinyl)oxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 46236147) has the molecular formula C23H24ClF2N5O and a molecular weight of 459.93 g/mol. Its IUPAC name is 8-chloro-5-(2-fluoroethyl)-1-[4-[(5-fluoro-2-pyridinyl)oxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-5-(2-fluoroethyl)-1-[4-[(5-fluoro-2-pyridinyl)oxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID46236147
Molecular FormulaC23H24ClF2N5O
Molecular Weight459.93 g/mol
Exact Mass459.16
IUPAC Name8-chloro-5-(2-fluoroethyl)-1-[4-[(5-fluoro-2-pyridinyl)oxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESFCCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccc(F)cn3)CC2)C1
InChIInChI=1S/C23H24ClF2N5O/c24-17-3-7-20-16(11-17)13-30(10-9-25)14-21-28-29-23(31(20)21)15-1-5-19(6-2-15)32-22-8-4-18(26)12-27-22/h3-4,7-8,11-12,15,19H,1-2,5-6,9-10,13-14H2
InChIKeyBAFAWQAUAHNVCR-UHFFFAOYSA-N
XLogP4.85
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-chloro-5-(2-fluoroethyl)-1-[4-[(5-fluoro-2-pyridinyl)oxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-(2-fluoroethyl)-1-[4-[(5-fluoro-2-pyridinyl)oxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-5-(2-fluoroethyl)-1-[4-[(5-fluoro-2-pyridinyl)oxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 46236147) is 8-chloro-5-(2-fluoroethyl)-1-[4-[(5-fluoro-2-pyridinyl)oxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-5-(2-fluoroethyl)-1-[4-[(5-fluoro-2-pyridinyl)oxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-5-(2-fluoroethyl)-1-[4-[(5-fluoro-2-pyridinyl)oxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is FCCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccc(F)cn3)CC2)C1.
What is the InChIKey of 8-chloro-5-(2-fluoroethyl)-1-[4-[(5-fluoro-2-pyridinyl)oxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is BAFAWQAUAHNVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N5O/c24-17-3-7-20-16(11-17)13-30(10-9-25)14-21-28-29-23(31(20)21)15-1-5-19(6-2-15)32-22-8-4-18(26)12-27-22/h3-4,7-8,11-12,15,19H,1-2,5-6,9-10,13-14H2.
What are the key properties of 8-chloro-5-(2-fluoroethyl)-1-[4-[(5-fluoro-2-pyridinyl)oxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-5-(2-fluoroethyl)-1-[4-[(5-fluoro-2-pyridinyl)oxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 459.93 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-(2-fluoroethyl)-1-[4-[(5-fluoro-2-pyridinyl)oxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 46236147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).